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1
Ke-He, Su, Wei Jun, Hu Xiao-Ling, Yue Hong, Lv Ling, Wang Yu-Bin i Wen Zhen-Yi. "Core Electronic Correlation Modifications to G2 and G2(QCL) Theories". Acta Physico-Chimica Sinica 16, nr 11 (2000): 972–80. http://dx.doi.org/10.3866/pku.whxb20001104.
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YU, ZHI-MING, QING-WEI WANG i YU-LIANG LIU. "THE ELECTRONIC CORRELATION EFFECT FROM WEAK TO STRONG IN THE THREE DIMENSIONAL ELECTRON GAS". International Journal of Modern Physics B 26, nr 11 (30.04.2012): 1250065. http://dx.doi.org/10.1142/s0217979212500658.
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Based on the success of the eigenfunctional theory ( EFT) in the one-dimensional model,16,24,51 we apply it to the three-dimensional homogeneous electron gas. By EFT, we first present a rigorous expression of the pair distribution function g(r) of the electron gas. This expression effectively solves the negative problem of g(r) that when electronic correlation effect is strong, the previous theories give a negative g(r),9 while g(r) is strictly a positive function. From this reasonable g(r), we estimate and establish a newly effective fitting expression of the ground state energy of electron gas. The new fitting expression presents a similar result with present theories when rs is small, since only in the limit of rs is small, present theories estimate a exact ground state energy. When rs increases, the difference between EFT and other theories becomes more and more remarkable. The difference is expected as EFT estimates a reasonable g(r) and would effectively amend the overestimate of previous theories in the ground state energy. In addition, by the ground state energy, we estimate the phase transition derived by the strong correlation effect. When the density decreases, the electronic correlation effect changes from weak to strong and we observe a sudden phase transition from paramagnetic to full spin polarization occurring at rs = 31 ± 4.
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Benavides-Riveros, Carlos L., Nektarios N. Lathiotakis i Miguel A. L. Marques. "Towards a formal definition of static and dynamic electronic correlations". Physical Chemistry Chemical Physics 19, nr 20 (2017): 12655–64. http://dx.doi.org/10.1039/c7cp01137g.
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Some of the most spectacular failures of density-functional and Hartree–Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a way to quantify the static contribution to the electronic correlation.
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Liu, Yu, Terry J. Frankcombe i Timothy W. Schmidt. "Electronic Wavefunction Tiles". Australian Journal of Chemistry 73, nr 8 (2020): 757. http://dx.doi.org/10.1071/ch19517.
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We review the pre-quantum theories of electronic structure of Lewis and Langmuir, and how this relates to the post-quantum double-quartet theory of Linnett. Linnett’s ideas are put on a firm theoretical footing through the emergence of the wavefunction tile: The 3N-dimensional repeating structure of the N-electron wavefunction. Wavefunction tiles calculated by the dynamic Voronoi Metropolis sampling method are reviewed, and new results are presented for bent bonds of cyclopropane, and electron correlation in Be-O-Be.
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Podeszwa, Rafał. "Electronic correlation in cyclic polyenes. Behavior of approximate coupled-pair theories for large rings". Chemical Physics Letters 365, nr 3-4 (październik 2002): 211–15. http://dx.doi.org/10.1016/s0009-2614(02)01451-3.
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Zhang, Tianshi, Ziming Mo, Xiaoyu Xu, Xiaoyan Liu, Haopeng Chen, Zhiwu Han, Yuying Yan i Yingai Jin. "Advanced Study of Spray Cooling: From Theories to Applications". Energies 15, nr 23 (5.12.2022): 9219. http://dx.doi.org/10.3390/en15239219.
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With the continuous integration and miniaturization of electronic devices, the heat transfer of the electronic devices continues to surge. This means that thermal management equipment with higher heat flux cooling capacity is required to maintain its normal operation. This paper systematically reviews the progress of spray cooling. In the first part, the thermal dissipation mechanism of spray cooling in the non-boiling regime and boiling regime are summarized, and the correlation formula of heat transfer is summarized. In the second part, the influencing factors of various parameters of the nozzle are summarized, the experimental research and numerical simulation research are summarized separately, and some means and methods to strengthen heat transfer are listed. In the third part, we summarize the current application research of spray cooling in some hot new fields, including electronic technology, aerospace, biomedicine, battery safety, etc. The research prospects and challenges in these fields are highlighted. This research provides a timely and necessary study of spray cooling.
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March, N. H. "Liquid Structural Theories Related via a Force Correlation Function". Physics and Chemistry of Liquids 16, nr 3 (luty 1987): 205–8. http://dx.doi.org/10.1080/00319108708078519.
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Xing, Yu-Mei, Lan Chen, Chong Zhang, Zun-Sheng Cai i Xue-Zhuang Zhao. "Semiclassical and quantum-mechanical study of the reaction mechanism for the N2 + N2+ electron transfer system". Canadian Journal of Chemistry 81, nr 2 (1.02.2003): 125–32. http://dx.doi.org/10.1139/v03-005.
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Density functional theory (DFT) calculations, including electron correlation, were carried out on the N2 + N2+ electron transfer system. Six geometries of the precursor complex were assumed and their stabilities were calculated and compared. The activation energy, the electronic transmission factor, and the electronic coupling matrix element in the electron transfer process were also calculated. The electronic transmission factor for this system was far less than unity (ca. 0.006~0.09); thus, the electron transfer reaction was considered to be diabatic in nature. Therefore, the electron transfer rate for the selected structures was calculated using semiclassical and quantum-mechanical theories. The calculated values were compared with each other and were in good agreement with the experimental value.Key words: N2 + N2+ electron transfer reaction, semiclassical and quantum-mechanical theories, electronic transmission factor, electronic coupling matrix element, B3LYP.
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McCarthy, IE. "Electronic Structure of Atoms, Molecules and Solids from (e,2e) Studies". Australian Journal of Physics 43, nr 5 (1990): 419. http://dx.doi.org/10.1071/ph900419.
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The (e,2e) reaction on atoms can be described quite well in most of kinematic space by distorted-wave theories of varying sophistication. In some regions it is necessary to obey the newly-discovered boundary condition for three charged particles. The understanding enables us to recognise a kinematic region where the reaction is sensitive only to the target-ion structure. Single-particle and electron-correlation information has been discovered for a wide range of atoms and molecules. The understanding of solids is developing.
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Garza, Alejandro J., Carlos A. Jiménez-Hoyos i Gustavo E. Scuseria. "Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories". Journal of Chemical Physics 140, nr 24 (28.06.2014): 244102. http://dx.doi.org/10.1063/1.4883491.
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BURKE, KIERON, i JOHN P. PERDEW. "DENSITY FUNCTIONALS AND SMALL INTERPARTICLE SEPARATIONS IN ELECTRONIC SYSTEMS". Modern Physics Letters B 09, nr 14 (20.06.1995): 829–38. http://dx.doi.org/10.1142/s0217984995000784.
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We review some recent results concerning the probability that two electrons will be found close together in any interacting electronic system, and why this probability is usually well approximated by local (LSD) and semilocal spin density functional theories. The success of these approximations for the energy in "normal" systems is explained by the usual sum rule arguments on the system- and spherically-averaged exchange-correlation hole density <n xc (u)>, coupled with the nearly correct, but not exact, behavior of these approximations as the interelectronic separation u → 0. We argue that the accuracy of the LSD on-top hole density in "normal" systems is due to its accuracy in the noninteracting, weakly-interacting, and strongly-interacting limits.
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Grabowski, Ireneusz, Andrew M. Teale, Szymon Śmiga i Rodney J. Bartlett. "Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential". Journal of Chemical Physics 135, nr 11 (21.09.2011): 114111. http://dx.doi.org/10.1063/1.3636114.
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Boyn, Jan-Niklas, i David A. Mazziotti. "Elucidating the molecular orbital dependence of the total electronic energy in multireference problems". Journal of Chemical Physics 156, nr 19 (21.05.2022): 194104. http://dx.doi.org/10.1063/5.0090342.
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The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference and dynamic correlation effects. A variety of methods exist that aim to resolve the dynamic correlation in multi-reference problems, commonly relying on an exponentially scaling complete-active-space self-consistent-field (CASSCF) calculation to generate reference molecular orbitals (MOs). However, while CASSCF orbitals provide the optimal solution for a selected set of correlated (active) orbitals, their suitability in the quest for the resolution of the total correlation energy has not been thoroughly investigated. Recent research has shown the ability of Kohn–Shan density functional theory to provide improved orbitals for coupled cluster (CC) and Møller–Plesset perturbation theory (MP) calculations. Here, we extend the search for optimal and more cost effective MOs to post-configuration-interaction [post-(CI)] methods, surveying the ability of the MOs obtained with various density functional theory (DFT) functionals, as well as Hartree–Fock and CC and MP calculations to accurately capture the total electronic correlation energy. Applying the anti-Hermitian contracted Schrödinger equation to the dissociation of N2, the calculation of biradical singlet–triplet gaps, and the transition states of bicylobutane isomerization, we demonstrate that DFT provides a cost-effective alternative to CASSCF in providing reference orbitals for post-CI dynamic correlation calculations.
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Behnle, Stefan, i Reinhold F. Fink. "UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations". Journal of Chemical Physics 156, nr 12 (28.03.2022): 124103. http://dx.doi.org/10.1063/5.0081285.
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An accurate description of the electron correlation energy in closed- and open-shell molecules is shown to be obtained by a second-order perturbation theory (PT) termed REMP. REMP is a hybrid of the Retaining the Excitation degree (RE) and the Møller–Plesset (MP) PTs. It performs particularly encouragingly in an orbital-optimized variant (OO-REMP) where the reference wavefunction is given by an unrestricted Slater determinant whose spin orbitals are varied such that the total energy becomes a minimum. While the approach generally behaves less satisfactorily with unrestricted Hartree–Fock references, reasonable performance is observed for restricted Hartree–Fock and restricted open-shell Hartree–Fock references. Inclusion of single excitations to OO-REMP is investigated and found—as in similar investigations—to be dissatisfying as it deteriorates performance. For the non-multireference subset of the accurate W4-11 benchmark set of Karton et al. [Chem. Phys. Lett. 510, 165–178 (2011)], OO-REMP predicts most atomization and reaction energies with chemical accuracy (1 kcal mol−1) if complete-basis-set extrapolation with augmented and core-polarized basis sets is used. For the W4-11 related test-sets, the error estimates obtained with the OO-REMP method approach those of coupled-cluster with singles, doubles and perturbative triples [CCSD(T)] within 20%–35%. The best performance of OO-REMP is found for a mixing ratio of 20%:80% MP:RE, which is essentially independent of whether radical stabilization energies, barrier heights, or reaction energies are investigated. Orbital optimization is shown to improve the REMP approach for both closed and open shell cases and outperforms coupled-cluster theory with singles and doubles (CCSD), spin-component scaled Møller-Plesset theory at second order (SCS-MP2), and density functionals, including double hybrids in all the cases considered.
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Glushkov, V. N. "Excitation Energies from a Partially Spin-Restricted Wave Function". Computing Letters 3, nr 1 (6.03.2007): 65–69. http://dx.doi.org/10.1163/157404007779994223.
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A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.
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Ghaleb, A. M., i A. Q. Ahmed. "Structural, electronic, and optical properties of sphalerite ZnS compounds calculated using density functional theory (DFT)". Chalcogenide Letters 19, nr 5 (maj 2022): 309–18. http://dx.doi.org/10.15251/cl.2022.195.309.
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"This work studies the structure, electronic and optical properties of zinc blende ZnS by the use of the density functional theory (DFT) on the implemented in CASTEP code. In the generalized gradient approximation (GGA-PBESOL) and in the local density approximation (LDA) and, the exchange–correlation energy and band gap energies were measured. The estimated outcomes lattice constant, bulk modulus elastic constant agrees very well with the existing experiments and theories of data in structural optimization. Our calculated, direct band gap 2.23eV for LDA and 2.078eV for GGA, at the G point, agrees very Weill with the experiments. Also, we have measured the total (DOS) and partial (PDOS) densities of states. Furthermore, the absorption coefficient outcome is discussed in different incident phonon energies which was compared to the available experimental data."
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Myvizhi, M., K. V. Satheesh Kumar, P. R. Kavitha i P. Selvakumar. "Structure and opto-electronic properties of MgO nanocrystals calculated by GGA approximation". Journal of Ovonic Research 19, nr 3 (2023): 265–73. http://dx.doi.org/10.15251/jor.2023.193.265.
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This study uses the CASTEP code and the density functional theory (DFT) to look into the structure, electrical properties, and optical properties of MgO. The generalised gradient approximation (GGA-PW91 approximation) was used to measure both the energy of the band gap and the energy of the exchange-correlation. This computation was done based on the cubic MgO crystal structure, which has a space group of Fm-3m and a 3x3x3 supercell. In structural optimization, the results that are expected for the lattice constant and the bulk modulus elastic constant are very close to known experiments and theories. The anticipated direct band gap of 4.283eV at the G point is in excellent agreement with the results of the tests. Also, the total (DOS) and partial (PDOS) densities of states have been measured, and the results of the absorption coefficient have been looked at in terms of the different energies of the phonons that hit the material.
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ElMassalami, M., P. B. Castro i M. B. Silva Neto. "Correlations among Tc, A, and Γ ο within FL region of T-p phase diagram of heavy-Fermion superconductors". Journal of Physics: Conference Series 2164, nr 1 (1.03.2022): 012031. http://dx.doi.org/10.1088/1742-6596/2164/1/012031.
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Abstract Extensively reported experimental observations indicate that on varying a control parameter, such as pressure p, within the phase diagram of most quantum critical heavy fermion HF superconductors, one identifies a cascade of distinct electronic states which may be magnetic, of Kondo-type, non-conventional superconducting, Fermi Liquid, FL, or non-FL character. Of particular interest is the part of the phase diagram wherein superconductivity emerges from a strongly renormalized FL state. This region resembles the overdoped region of the T-doping phase diagram of cuprate superconductors. Remarkably, within this highly nontrivial region, one identifies a universal correlation among Tc and A: In T c θ ∝ A − 1 2 (θ is a characteristic energy scale and A is the coefficient of T 2 resistivity term). Commonly, these features are considered to be driven by a Spin-Fluctuation-mediated electron-electron scattering channel. On adopting such a channel and applying standard theories of Migdal-Eliashberg (superconductivity) and Boltzmann (transport), we derive analytic expressions that satisfactorily reproduce the aforementioned empirical correlations.
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Liu, Yu, Zhengchao Zhang, Shicao Jiang i Yawen Yang. "The Influence of the Development of the Internet of Things Industry on the Optimization of the High- and New-Tech Industry Structure under the Wireless Mobile Network". Computational Intelligence and Neuroscience 2022 (18.07.2022): 1–10. http://dx.doi.org/10.1155/2022/7257688.
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At present, the pressure on China’s economic development is increasing day by day due to the profound changes in the internal and external environment. The global economic pattern is undergoing significant changes in terms of the external environment. Adjusting and optimizing the industrial structure will aid in achieving the goal of facilitating transformation through steady growth in the short term. Meanwhile, it will also accelerate sustainable economic development. In this study, the relevant theories of industrial structure optimization are described based on the impact of wireless mobile networks and the Internet of things (IoT) industry. Based on the gray correlation degree, the high- and new-tech industries under the development of the IoT industry are analyzed and the impact of optimization of the high- and new-tech industry structure is investigated. The results show that the development of the IoT industry has driven the development of the high- and new-tech industry. The gray correlation between the development of the IoT industry and the high- and new-tech industry obtained is 0.64, indicating a strong correlation. The average output share of the electronic computer and office equipment manufacturing industries is 47.09%. The average output ratio of the industrial structure optimization of the electronics and communication manufacturing industry is 42.55%. Moreover, the proportion of the output of medical manufacturing and medical equipment and instrument manufacturing industrial structure optimization is small, 15.63% and 10.54%, respectively. The results have significant value in the research on the impact of the development of the IoT industry on the high- and new-tech industry under the wireless mobile network and the effect of its industrial structure optimization.
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Weerakkody, Vishanth, Zahir Irani, Habin Lee, Nitham Hindi i Ibrahim Osman. "A Review of the Factors Affecting User Satisfaction in Electronic Government Services". International Journal of Electronic Government Research 10, nr 4 (październik 2014): 21–56. http://dx.doi.org/10.4018/ijegr.2014100102.
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Even after more than a decade of intensive research work in the area of electronic government (e-government) adoption and diffusion, no study has yet undertaken a theoretical evaluation of research related to ‘e-government satisfaction'. The purpose of this study is to undertake a comprehensive review of the literature related to e-government satisfaction and adoption with a particular focus on the most critical factors and their manifested variables that influence user satisfaction in e-government. Usable data relating to e-government research were collected from 147 papers identified from the Scopus database and by manually identifying relevant articles from journals dedicated to e-government research such as Electronic Government, an International Journal (EGIJ), International Journal of Electronic Government Research (IJEGR) and Transforming Government: People, Process, and Policy (TGPPP). A meta-analysis of existing e-government studies found that the majority of the construct relationships demonstrated a significant range of average summative correlation, and effect size, but the influence of perceived ease of use, effort expectancy on behavioural intention, behavioural intention on use behaviour, and perceived trust on risk were still found to be non-significant. A broader analysis of e-government satisfaction and adoption research seems to reflect that although a large number of theories and theoretical constructs were borrowed from reference disciplines such as Information Systems, e-commerce and public administration, their utilisation by e-government researchers appears to be largely random in approach.
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Hlaing, Htay, Joon Hyung Park, Ioannis Kymissis i Chang-Hyun Kim. "Vanishing space-charge effects in contact-limited thin-film diodes". Applied Physics Reviews 9, nr 4 (grudzień 2022): 041412. http://dx.doi.org/10.1063/5.0128721.
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Estimation of charge-carrier mobility and trap energy from a space-charge-limited-current measurement is a well-established technique for the characterization of electronic materials. However, classical solid-state theories referenced for parameter extraction are based on simplistic assumptions that may not be strictly valid for a new generation of devices from unconventional materials and processing. In this study, we show that contact-limited currents dominate the entire operating regime in thin-film or nanoscale diodes even at a small charge-injection barrier. This assessment can make many reported values and analysis routines debatable, because they do not generally take any contact effects into consideration. Physical origins of the validity problem and guidelines for holistic parameterization are detailed through systematic correlation of analytical models, numerical simulation, and an experimental investigation into an organic diode with a graphene contact.
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Goh, Hui Hwang, Gumeng Peng, Dongdong Zhang, Wei Dai, Tonni Agustiono Kurniawan, Kai Chen Goh i Chin Leei Cham. "A New Wind Speed Scenario Generation Method Based on Principal Component and R-Vine Copula Theories". Energies 15, nr 7 (6.04.2022): 2698. http://dx.doi.org/10.3390/en15072698.
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The intermittent and uncertain properties of wind power have presented enormous obstacles to the planning and steady operation of power systems. In this context, as an effective technique to study wind power uncertainty, the development of an accurate wind speed scenario generation method is of great significance for evaluating the impact of wind power in the power system. In the case of several wind farms, accurate scenario generation involves precise acquisition of the correlation between wind speeds and the greatest retention of statistical properties of wind speed data. Under this goal, this research provided a new method for scenario development based on principle component (PC) and R-vine copula theories that incorporates the spatiotemporal correlation of wind speeds. By integrating with PC theory, this strategy avoids the dimension disaster induced by employing R-vine copula alone while taking benefit of its flexibility. The simulation results utilizing the historical wind speeds of three adjacent wind farms as samples showed that the method described in this article could effectively preserve the statistical properties of wind speed data. Eight evaluation indicators covering three facets of the scenario generation method were used to compare the proposed method holistically to two other commonly used scenario generation methods. The results indicated that this method’s accuracy was increased further. Additionally, the validity and necessity of applying R-vine copula in this model was demonstrated through comparisons to C-vine and D-vine copulas.
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Shen, Ting’ao, Siyu Huang, Peng Chen, Liwei Chen i Yi Zhou. "A Novel Phase Difference Measurement Method for Coriolis Mass Flowmeter Based on Correlation Theory". Energies 15, nr 10 (18.05.2022): 3710. http://dx.doi.org/10.3390/en15103710.
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Aiming at the poor precision problem in phase difference measurements with unknown frequencies in engineering practice, a new phase difference measurement method is proposed for Coriolis mass flowmeter based on correlation theories. Firstly, the signal frequency was estimated by using an adaptive notch filter, which was applied to filter the waves and determined the integer period of the sampling signals, and the non-integer period sampling signals needed to be extended. Then, the Hilbert transformation was conducted relative to the extended signals, and the correlation functions of these extended signals with the transformed signals can be computed. Finally, the formula of phase difference can be obtained by utilizing the sinusoidal function. Compared to traditional methods, such as the correlation method, the Hilbert transformation method, and sliding Goertzel algorithm, the proposed method is suitable for both integer period and non-integer period sampling signals, and its accuracy, real-time, and dynamic performance is superior. Simulation and experiment results validate the superiority and effectiveness of the proposed method.
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Alotaibi, Majid. "Multi-Criteria Decision Making to Detect Multiple Moving Targets in Radar Using Digital Codes". Sensors 22, nr 9 (21.04.2022): 3176. http://dx.doi.org/10.3390/s22093176.
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Technological advancement in battlefield and surveillance applications switch the radar investigators to put more effort into it, numerous theories and models have been proposed to improve the process of target detection in Doppler tolerant radar. However, still, more effort is needed towards the minimization of the noise below the radar threshold limit to accurately detect the target. In this paper, a digital coding technique is being discussed to mitigate the noise and to create clear windows for desired target detection. Moreover, multi-criteria of digital code combinations are developed using discrete mathematics and all designed codes have been tested to investigate various target detection properties such as the auto-correlation, cross-correlation properties, and ambiguity function using mat-lab to optimize and enhance the static and moving target in presence of the Doppler in a multi-target environment.
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Cheng, Lixue, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla i Thomas F. Miller. "Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression". Journal of Chemical Physics 157, nr 15 (21.10.2022): 154105. http://dx.doi.org/10.1063/5.0110886.
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We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correlation energies of general electronic structure theories for closed- and open-shell systems by introducing a machine learning strategy. The learning efficiency of MOB-ML(KA-GPR) is the same as the original MOB-ML method for the smallest criegee molecule, which is a closed-shell molecule with multi-reference characters. In addition, the prediction accuracies of different small free radicals could reach the chemical accuracy of 1 kcal/mol by training on one example structure. Accurate potential energy surfaces for the H10 chain (closed-shell) and water OH bond dissociation (open-shell) could also be generated by MOB-ML(KA-GPR). To explore the breadth of chemical systems that KA-GPR can describe, we further apply MOB-ML to accurately predict the large benchmark datasets for closed- (QM9, QM7b-T, and GDB-13-T) and open-shell (QMSpin) molecules.
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Sun, Jianwei, John P. Perdew i Adrienn Ruzsinszky. "Semilocal density functional obeying a strongly tightened bound for exchange". Proceedings of the National Academy of Sciences 112, nr 3 (5.01.2015): 685–89. http://dx.doi.org/10.1073/pnas.1423145112.
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Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb–Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew–Burke–Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules.
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Valentina, Natasha, i Rezi Erdiansyah. "Pengaruh Electronic Word Of Mouth dan Brand Image Terhadap Keputusan Pembelian Secondate Beauty". Prologia 5, nr 2 (29.09.2021): 335. http://dx.doi.org/10.24912/pr.v5i2.10207.
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This study aims to determine the effect of electronic word of mouth and brand image on purchasing decisions of Secondate Beauty. The theories discussed in this study are communication theory, electronic word of mouth, brand image, and purchase decisions. This research uses a quantitative approach with a survey method. The population of this research is the people of Jakarta who have bought Secondate Beauty products. The sampling technique used was non-probability with a purposive sampling approach, with 140 respondents. The technique of collecting data using a questionnaire. Test the validity of the data using the validity, reliability, and normality test. And to test data processing and analysis using multiple linear regression test, T test, F test, correlation coefficient and coefficient of determination. All of these tests were processed by researchers using IBM SPSS 25 software. This program was used to determine the extent of the influence of electronic word of mouth and brand image on the purchasing decision of Secondate Beauty. The results of this study indicate that Ha is accepted, which means that this means that electronic word of mouth and brand image have a significant effect on purchasing decisions from Secondate Beauty products.Penelitian ini bertujuan untuk mengetahui pengaruh electronic word of mouth dan brand image terhadap keputusan pembelian Secondate Beauty. Teori yang dibahas di penelitian ini adalah teori komunikasi, electronic word of mouth, brand image, dan keputusan pembelian. Penelitian ini menggunakan pendekatan kuantitatif dengan metode survey. Populasi dari penelitian ini adalah masyarakat Jakarta yang pernah membeli produk Secondate Beauty. Teknik penarikan sampel yang digunakan adalan non-probability dengan pendekatan purposive sampling, responden yang berjumlah 140 orang. Teknik pengumpulan data dengan menggunakan kuesioner. Uji keabsahan data menggunakan uji validitas, reliabilitas, dan normalitas. Dan untuk uji pengolahan dan analisis data menggunakan uji regresi linear berganda, uji T, uji F, koefisen korelasi dan koefisien determinasi. Semua uji ini diolah peneliti dengan menggunakan software IBM SPSS 25. Program ini digunakan untuk mengetahui sejauh mana pengaruh electronic word of mouth dan brand image terhadap keputusan pembelian Secondate Beauty. Hasil dari penelitian ini mengindikasikan Ha diterima, yang berarti ini menunjukkan bahwa electronic word of mouth dan brand image berpengaruh secara signifikan terhadap keputusan pembelian dari produk Secondate Beauty.
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Jayatilaka, Dylan, Kunal K. Jha i Parthapratim Munshi. "Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability Only from the Electron Density?" Australian Journal of Chemistry 71, nr 4 (2018): 295. http://dx.doi.org/10.1071/ch17624.
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Formulae for the static electronic polarizability and hyperpolarizability are derived in terms of moments of the ground-state electron density matrix by applying the Unsöld approximation and a generalization of the Fermi-Amaldi approximation. The latter formula for the hyperpolarizability appears to be new. The formulae manifestly transform correctly under rotations, and they are observed to be essentially cumulant expressions. Consequently, they are additive over different regions. The properties of the formula are discussed in relation to others that have been proposed in order to clarify inconsistencies. The formulae are then tested against coupled-perturbed Hartree-Fock results for a set of 40 donor-π-acceptor systems. For the polarizability, the correlation is reasonable; therefore, electron density matrix moments from theory or experiment may be used to predict polarizabilities. By constrast, the results for the hyperpolarizabilities are poor, not even within one or two orders of magnitude. The formula for the two- and three-particle density matrices obtained as a side result in this work may be interesting for density functional theories.
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Ratnawati, Juli, i Nataliastyo Tah. "Perceived Effects of Electronic Filing and Billing Systems for Lecturers as Researchers". Jurnal Akuntansi Indonesia 10, nr 2 (11.10.2021): 147. http://dx.doi.org/10.30659/jai.10.2.147-160.
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Tax is the main source of government revenue so that the government strives to make taxpayers more obedient in carrying out their obligations. The provision of information technology is a breakthrough made by the government to improve taxpayer compliance. The purpose of this study is to analyze the use of e-filing and e-billing applications for tax compliance and the understanding of lecturers in their role as researchers and taxpayers. The study used the theories of Technology Acceptance Model (TAM) and Theory of Reasoned Action (TRA) for explaining the correlation between variables used. The sampling technique used purposive sampling, and the respondents in this study were 123 lecturers as researchers in Semarang City who used the e-filing system in their tax reporting and understood the use of the e-billing system as a tax payment application. The analysis technique used was multiple regression analysis. The results of the study showed that the use of e-filing and e-billing actually affects the researchers' tax compliance.Keywords: compliance, e-billing, e-filing, system, taxABSTRAKPajak adalah sumber utama pendapatan pemerintah sehingga pemerintah berupaya membuat pembayar pajak lebih patuh dalam menjalankan kewajibannya. Penyediaan teknologi informasi merupakan terobosan yang dilakukan oleh pemerintah untuk meningkatkan kepatuhan wajib pajak. Tujuan dari penelitian ini adalah untuk menganalisis penggunaan aplikasi e-filing dan e-billing untuk kepatuhan pajak dan pemahaman dosen dalam perannya sebagai peneliti dan juga sebagai pembayar pajak. Penelitian ini menggunakan teori Technology Acceptance Model (TAM) dan Theory of Reasoned Action (TRA) untuk menjelaskan korelasi antara variabel yang digunakan. Teknik pengambilan sampel menggunakan purposive sampling, dan responden dalam penelitian ini adalah 123 dosen sebagai peneliti di Kota Semarang yang menggunakan sistem e-filing dalam pelaporan pajak mereka dan memahami penggunaan sistem e-billing sebagai aplikasi pembayaran pajak. Teknik analisis yang digunakan adalah analisis regresi berganda. Hasil penelitian menunjukkan bahwa penggunaan e-filing dan e-billing mampu mempengaruhi kepatuhan pajak para dosen sebagai peneliti.Kata kunci: kepatuhan, e-billing, e-filing, sistem; pajak
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Um, Ik-Hwan, Ae-Ri Bae i Julian M. Dust. "Hydrazinolysis of aryl cinnamates and related esters: the α-effect arises from stabilization of five-membered cyclic transition state". Canadian Journal of Chemistry 97, nr 1 (styczeń 2019): 7–12. http://dx.doi.org/10.1139/cjc-2018-0290.
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A kinetic study is reported for nucleophilic substitution reactions of Y-substituted-phenyl cinnamates (1a–1h) with a series of primary amines including hydrazine in H2O containing 20 mol % DMSO at 25.0 °C. The Brønsted-type plot for the reaction of 2,4-dinitrophenyl cinnamate (1a) is linear with βnuc = 0.57 except hydrazine, which exhibits positive deviation from the linear correlation (i.e., the α-effect). The Brønsted-type plots for the reactions of 1a–1h with hydrazine and glycylglycine (glygly) are also linear with βlg = –0.71 and –0.87, respectively, when 1a is excluded from the linear correlation. Thus, the reactions have been concluded to proceed through a concerted mechanism on the basis of the linear Brønsted-type plots and magnitudes of the βnuc and βlg values. The α-effect shown by hydrazine is dependent on electronic nature of the substituent Y in the leaving group, e.g., it increases as the substituent Y becomes a weaker electron-withdrawing group (or as basicity of the leaving aryloxide increases), indicating that the α-effect is not due to destabilization of the ground state but mainly due to stabilization of the transition state. A five-membered cyclic TS structure, which could increase nucleofugality of the leaving aryloxide through H-bonding interaction, has been proposed to account for the leaving-group dependent α-effect found in this study. The theories suggested previously to rationalize the α-effect found for the related systems are also discussed.
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Blanca-Romero, A., A. Flores-Riveros i J. F. Rivas-Silva. "Structure Study of ZnO:Eu with the Supercell Method". Journal of Nano Research 9 (luty 2010): 25–30. http://dx.doi.org/10.4028/www.scientific.net/jnanor.9.25.
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One of the interests on the study of doped materials with rare earths in their bulk or nanoscale size is owing to the enhancement of the intensity of light in their photoluminescence when a lanthanide exists in a receptor material, as ZnO in our case. Until now, one of the most useful theories for calculations of electronic properties in molecular and solid state systems is the Density Functional Theory (DFT), which is not capable to manage well the presence of high localized electrons, as in lanthanide compounds in general and the doped case in particular. We propose to study these materials with super cell model using some correction to the standard calculations. For this goal, we employ the WIEN2k [1] code using the LDA+U approximation to take into account the strong correlation of the f electrons coming from the lanthanide. We emphasise the study of deformation due to the presence of Eu ion in the structure of host material, optimizing the position of neighboring Oxygen atoms. This deformation has been related to Kondo Resonance [2] appearing around the Fermi Energy of the compound, due to hybridization [3] among the f electrons from rare earth and neighboring oxygen levels.
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Pramuja, Risky Angga, Arif Prasetyo Wibowo i Dedik Fitra Suhermanto. "The Driving Factors of Public’s Interest in The Use of QRIS to Achieve Cashless Society". Optimum: Jurnal Ekonomi dan Pembangunan 11, nr 2 (6.10.2021): 181. http://dx.doi.org/10.12928/optimum.v11i2.4656.
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The objective of the study is to investigate the public’s interest in the use of QRIS (Quick Response Indonesia Standard) in Oro-Oro Dowo Market, Malang – East Java. The market serves as a traditional market that has been renovated by the local government to transform the traditional system into a modern market without abandoning its traditional traits. The traditional system refers to the well-established buying and selling mechanisms, such as the products’ arrangement and layout. On the other hand, the modern system refers to improved sanitation and payment mechanisms. The payments in traditional markets have been done by using cash, but the modern market system promotes non-cash payments. In this case, the non-cash payments are implemented using a barcode scanning system provided by the Indonesian national bank under the name QRIS. Therefore, an in-depth study was essential to be carried out to understand the public’s interest in the use of QRIS or non-cash for transactions in the Oro-Oro Dowo Market. The research methods used in this study were field research and survey. For the data analysis, several theories were applied, namely Theory of Reasoned Action (TRA), Theory of Planned Behaviour, and Technology Acceptance Model (TAM). Then, the theories were analyzed by utilizing a software called SMART PLS to identify whether there was a correlation and effect of the use of QRIS and the buying interest or transaction rates in the Oro-Oro Dowo Market. The results of this study indicate that the three variables of reliability, construct validity, structural model, and discussions related to complexity, the usefulness of QRIS, time constraints, ease of use, and e-learning self-efficiency show appropriate consistency as most of the respondents used QRIS as an electronic transaction system that allowed them to do a faster transaction due to its efficiency and accessibility
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Lee, Jonghwan. "Physics-Informed Neural Network for High Frequency Noise Performance in Quasi-Ballistic MOSFETs". Electronics 10, nr 18 (10.09.2021): 2219. http://dx.doi.org/10.3390/electronics10182219.
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A physics-informed neural network (PINN) model is presented to predict the nonlinear characteristics of high frequency (HF) noise performance in quasi-ballistic MOSFETs. The PINN model is formulated by combining the radial basis function-artificial neural networks (RBF-ANNs) with an improved noise equivalent circuit model, including all the noise sources. The RBF-ANNs are utilized to model the thermal channel noise, induced gate noise, correlation noise, as well as the shot noise, due to the gate and source-drain tunneling current through the potential barriers. By training a spatial distribution of the thermal channel noise and a Fano factor of the shot noise, underlying physical theories are naturally embedded into the PINN model as prior information. The PINN model shows good capability of predicting the noise performance at high frequencies.
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Nistor, Andreea, i Eduard Zadobrischi. "Analysis and Estimation of Economic Influence of IoT and Telecommunication in Regional Media Based on Evolution and Electronic Markets in Romania". Telecom 3, nr 1 (4.03.2022): 195–217. http://dx.doi.org/10.3390/telecom3010013.
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The interconnection of devices, intended to collect and transmit data via the Internet, is called the Internet of Things (IoT). This technology has the potential to revolutionize both the economic and industrial sectors, especially in terms of data confidentiality and information security. New media, with a merger between those two, have increasingly replaced traditional media, but many researchers characterize them as two distinct but interconnected types of media. From the traditional media, with its technological evolution, the IoT has supported the development of the media through the emergence of applications, websites, and social networks designed to spread information worldwide. This research focuses on how the IoT has the ability to influence economic growth by trying to determine the impact of the IoT through theories and the evolution of economic growth. Thus, the concept of the IoT is interdependent on information and communications technology and, from an economic point of view, is correlated with productivity. In addition, the processes that have an impact on the media are those of an economic nature, all of which are interconnected with progress, innovation, and the promotion of goods and services. At the same time, this paper aims to determine the correlation between IoT and the economy, with a focus on the media, which has the main result of the development of new businesses. Thus, a bibliometric analysis of the scientific papers on the Web of Science platform regarding the IoT field was performed, in order to identify the current state of knowledge in this field. The results of this analysis highlighted that both the IoT and the economy are shaped by innovation, opportunities, and development.
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Chepkutwo, Lawrence Kipchumba, i Nasieku Tabitha Nasieku. "Impact of Electronic Banking Transactions on the Volume of Trade of Commercial Banks in Kenya". International Journal of Finance 7, nr 5 (20.10.2022): 41–52. http://dx.doi.org/10.47941/ijf.1074.
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Purpose: Electronic banking is a mechanism that enables a financial institution's clients to conduct a number of financial transactions via an electronic device such as a cell phone or a personal digital assistant. Electronic banking refers to the provision of banking and financial services through electronic devices over a network. Commercial banks have been at the forefront of embracing and assimilating electronic fund transfer technology into their core tasks in order to achieve competitive advantages and manage their overhead operating costs. The purpose of this study was to determine the impact of electronic banking transactions on the volume of trade of commercial banks in Kenya. The research was guided by the following specific objectives: To determine the impact of mobile banking transactions on the volume of trade of commercial banks in Kenya; To determine the impact of Automated teller Machines transactions on the volume of trade of commercial banks in Kenya; To ascertain the impact of electronic fund transfers on the volume of trade of commercial banks in Kenya; To ascertain the impact of online/internet banking activities on the volume of trade of commercial banks in Kenya. Theories are reviewed in this section which will direct the study. It comprises of the theories leading the performance of commercial banks in their operations and precisely in the field of Electronic banking. The section evaluates the financial intermediation theory in particular which deals with the main function of financial institutions which is intermediating between the surplus and the deficit units for sustained economic development. It also reviews the classical economics theory which holds that for a business to make returns, it has to obey the modern economics.
Methodology: Simple random sampling method was used in this research. 10 representative banks were obtained from a population of 42 banks listed by the central bank of Kenya. In essence the method of statistical enumeration allows all members of the population to be studied. A population refers to the set of all observations under concern.
A descriptive research design was used. The design allows us, according to Best et al (2003), to capture all relevant aspects of a situation when hiring a research and investigation team. Similarly, Namusonge (2010) states that this approach is best suited to gather detailed information where, by direct request, the researcher will reach all the population. Data for this case was majorly quantitative since it is readily available from the bank records for example the financial statements, publications, transactions. Secondary data is easy model of extracting data especially for quantitative research and this prompted the researcher to utilize it as the immediate tool for data collection. Panel data analysis was applied. This was done using the E-views panel data software.
Findings: The results showed that there was a partial positive and statistically significant correlation between volume of banks trade and Mobile banking transactions (r= 2.854, p=0.000), Automatic Teller Machines (r=2.314, p=0.000) and usage of internet banking transactions (r=2.442, p=0.000). However, findings also revealed that electronic funds transfer (r=-0.5075, p= 0.000) has no significant influence on banks volume of trade. The null hypothesis Ho1: Mobile banking transactions has no significant influence banks volume of trade was rejected. The null hypothesis HO2: Automatic Teller Machines transactions have no significant influence on the banks volume of trade was rejected. The null hypothesis HO3: electronic funds transfer has no significant influence on banks volume of trade was true and thus was not rejected. Similarly, Null hypothesis HO4: internet banking transactions do not have a significant influence on project performance was not true and thus rejected.
Unique Contribution to Theory and Practice: The findings of this study will be absolutely relevant to the stakeholders in the banking industry, government regulatory authorities and monetary policy frameworks implementation and monitoring. Banking institutions as well can be able to make decisions on the key areas they will need to improve transactions by customers in order to boost the volume of trade.
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Koori, Jeremiah, Njoki Grace Wanjiku i Gerald Atheru. "Technological Banking Innovations and Financial Inclusion by Commercial Banks in Nairobi County, Kenya". International Journal of Current Aspects in Finance, Banking and Accounting 2, nr 1 (2.03.2020): 1–27. http://dx.doi.org/10.35942/ijcfa.v2i1.98.
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Financial inclusion is the provision of financial services at affordable costs to sections of underprivileged and low-income segments of society. Failure to constantly redesign strategies that help the commercial banks adapt to changing business environment may lead to a strategic mismatch between what they offer and what markets demands. The study objective was to assess technological banking innovations and financial inclusion by commercial banks in Nairobi County Kenya. The study was anchored on the theory of financial intermediation, diffusion of innovation theory and Silber’s Constraint theory of Innovation. A descriptive research design and a positivism philosophy were used because the conceptual hypotheses were drawn from existing theories and identified knowledge gaps as founded on the research design. Multiple regression model was employed in this study. For the purpose of this investigation, the target population included all the 42 registered commercial banks operating in Nairobi County, Kenya in the year 2016. Purposive sampling technique was used to determine the sample size. Thirteen (13) selected banks that had successfully implemented technological banking innovations in Nairobi County were purposively sampled for the study. Both primary and secondary data was used in this study. Primary data was collected using questionnaires. Secondary data on mobile bank transactions and mobile phone subscriptions in the banks for the period between 2011 and 2016 was obtained from Central Bank of Kenya, Kenya National Bureau of Statistics and the Banking survey manuals. Questionnaires were administered to randomly selected respondents. The confirmatory test for multicollinearity was done using the Variance Inflation Factor. Data was analyzed using correlation, Goodness of Fit, analysis of variance, F statistic/significance of the study variables and regression of coefficients which were used to draw inferences on the relationship between the study variables. Data was presented using tables and figures. Results of the study indicated that the predictor variables; mobile banking, agency banking, electronic banking outlets and internet banking have an influence on financial inclusion. Correlation results also indicated that mobile banking, agency banking, electronic banking outlets and internet banking were positively associated with financial inclusion. Additionally, the regression findings indicated that mobile banking, agency banking and electronic banking outlets were statistically significant predictors of financial inclusion. However, Internet banking had a significance level of 0.586 which is higher than the conventional threshold of 0.05 which rendered the variable as statistically insignificant in prediction of financial inclusion. The findings concluded that mobile banking, agency banking, electronic banking outlets and internet banking have an influence on financial inclusion with the technological innovations being well adopted by the customers in the respective banks .The study recommended that the banks’ management should make use of these research findings to come up with innovative approaches of improving financial inclusion while maintaining the existing ones in the conduct of their business so as reach more clients with their products and services.
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LIU, J., X. Q. WANG, B. Q. HU, A. P. LIU, H. N. DONG, Y. LIU i D. F. LI. "ELECTRIC AND MAGNETIC PROPERTIES OF NEW APPROXIMATE HALF-METAL Fe3F4". International Journal of Modern Physics B 21, nr 18n19 (30.07.2007): 3412–17. http://dx.doi.org/10.1142/s0217979207044652.
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Fe 3 F 4 with the spinel structure was designed, and its electric and magnetic properties were calculated in system based on density function theories. And then they were compared with those of Fe 3 O 4. From our calculation, Fe 3 F 4 is a kind of new stable approximate half-metal material because its spin-polarization at fermi level is about 95%, which is near to 100%. The steady constant of crystal lattice is 0.643 nm. The energy distance between the top of the up-spin valence band and the fermi level is about 2.05 eV, which is much larger than 0.6 eV of Fe 3 O 4. In the other hand, the resistivity of Fe 3 F 4 is lower than that of Fe 3 O 4. The molecular magnetic moments 10.68μB of Fe 3 F 4 are evidently higher than 4.0μB of Fe 3 O 4. This shows that there is stronger spin-correlation scattering on transmitted carriers in Fe 3 F 4 than in Fe 3 O 4 so that Fe 3 F 4 may have higher magnetoresistance than Fe 3 O 4. Extremely localization of 3d-electrons caused by hybrid orbits of F2p and Fe3d orbits is the mechanism of the distribution of electronic charges and magnetic moments of Fe 3 F 4.
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Agwanda, Dr Peter Raila, i Dr Charles Ondoro. "Effect of Supplier Relationship Management on the Relationship between Electronic Data Interchange Integration and Supply Chain Performance in Sugar Manufacturing Firms in Kenya". International Journal of Latest Technology in Engineering, Management & Applied Science XII, nr V (2023): 15–68. http://dx.doi.org/10.51583/ijltemas.2023.12503.
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Globally and in Kenya to be specific, there has been a challenge on cost of manufacturing. Manufacturing cost has been rising for; a status report from the Sugar Directorate indicates that wholesale price of sugar in February 2017 was at average Sh 5, 352 per 50 kg, compared with Sh 4, 432 in the same period last year. In Kenya, sugar cane production decreased from 6.7 million tons in 2013 to 6.5 million tons in 2014 as reported in Economic Survey of 2014. Moreover, despite reporting increased cane delivery in 2015, supply chain in sugar firms remained dismal indicating inefficient firm processes and overall poor performance due to high cost of production. Its argued that supply chain(SC)s may use Electronic data interchange integration(EDII) to mitigate on cost and improve firm performance.SRM is management of all interactions with suppliers, while SCP performance means responsiveness, timeliness and reliability However; studies have not addressed this adequately. The purpose of this study was to determine the effect of supplier relationship management on the relationship between electronic data interchange integration and supply chain performance among sugar firms in western Kenya, the study established effect of electronic data interchange integration on supply chain performance; effect of supplier relationship management on supply chain performance; and effect of supplier relationship management on the relationship between electronic data interchange integration and supply chain performance. This study was anchored on resource based, transaction cost analysis, and social exchange theories. Correlation research design was used. Target population was 300 supply chain employees from 10 sugar manufacturing firms in western Kenya. A sample of 169 was drawn using cluster, purposive and simple random sampling. 10% of the sample was used to pre-test the questionnaire. Questionnaire and interview guides were used to collect primary data. Secondary data was obtained from Company’s’ records. The study concluded that EDI, SRM have significant effects on SCP and that SRM has moderating effect on the relationship between EDI and SCP. The study recommends that adopted EDII in SCP should be implemented consistently for improved performance and because SRM has a significant relationship between EDII and SCP it should been enhanced for increased performance. Findings may provide useful information for policy formulation for faster decision making in enhancing increased customer service level in the sugar firms and availability of research literature for further research
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Alam, Samiya, i Aimillia Ramli. "“Self-sacrifice may be Quite Wrong”: Women’s Education and Finances in The Odd Women (1893) by George Gissing". International Journal of Applied Linguistics and English Literature 9, nr 5 (30.09.2020): 119. http://dx.doi.org/10.7575/aiac.ijalel.v.9n.5p.119.
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In late-nineteenth-century Britain, the surplus number of single women presented an internal crisis that accumulated in a number of debates on the subject in various fields, such as economy and education. While much have been written about these in relation to the social context of the time, little have been said specifically about the way single women and their educational and financial positions are presented in late-nineteenth-century English novels. This paper focusses on George Gissing’s (1857-1903) novel The Odd Women (1893) and its portrayal of single women and the parallel roles played by money and education in the women’s decision to remain unmarried. The method applied in this study is based on contextual as well as textual analyses and interpretation of the novel in light of feminist and Marxist literary theories. This study investigates the impact of socio-economic conditions on the lives of single women towards the end of the nineteenth century. The result of this study shows the novel makes a correlation between women’s level of education and financial situation with their choice to remain single.
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Peng, Qing, Guangyu Wang, Gui-Rong Liu i Suvranu De. "Van der Waals Density Functional Theory vdW-DFq for Semihard Materials". Crystals 9, nr 5 (8.05.2019): 243. http://dx.doi.org/10.3390/cryst9050243.
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There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials include energetic materials, molecular crystals, layered materials, and van der Waals crystals. The integrity and mechanical stability are mainly determined by the interactions between instantaneously induced dipoles, the so called London dispersion force or van der Waals force. It is challenging to accurately model the structural and mechanical properties of these semihard materials in the frame of density functional theory where the non-local correlation functionals are not well known. Here, we propose a van der Waals density functional named vdW-DFq to accurately model the density and geometry of semihard materials. Using β -cyclotetramethylene tetranitramine as a prototype, we adjust the enhancement factor of the exchange energy functional with generalized gradient approximations. We find this method to be simple and robust over a wide tuning range when calibrating the functional on-demand with experimental data. With a calibrated value q = 1.05 , the proposed vdW-DFq method shows good performance in predicting the geometries of 11 common energetic material molecular crystals and three typical layered van der Waals crystals. This success could be attributed to the similar electronic charge density gradients, suggesting a wide use in modeling semihard materials. This method could be useful in developing non-empirical density functional theories for semihard and soft materials.
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Abd El-Moneim, Amin, i Hassan Y. Alfifi. "On the analysis and prediction of elastic properties in alkali Na2O–B2O3–V2O5 glasses under the substitution of V2O5 by Na2O". Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B 60, nr 6 (10.12.2019): 213–21. http://dx.doi.org/10.13036/17533562.60.6.09.
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In this article, we have continued our recent work(30,42) on the prediction of elastic properties in alkali borovanadate glasses. Changes in the elastic moduli and Poisson’s ratio due to the substitution of V2O5 by Na2O in the ternary alkali Na2O–B2O3–V2O5 glasses have been analysed and predicted on the basis of the theories and approaches that existing in the field. Both the packing density and dissociation energy per unit volume of the glass were evaluated in terms of the basic structural units that constitute the glass network. In addition to this, the theoretical values of elastic moduli and Poisson’s ratio were calculated from the Makishima–Mackenzie’s model and compared with the corresponding experimental values. The results revealed that the concentrations of the basic structural units BO3, BO4, VO5 and VO4 play a dominant role in correcting the anomalous behaviour between experimental elastic moduli and calculated dissociation energy per unit volume. An excellent agreement between the theoretical and experimental elastic moduli was achieved for majority of the samples. The correlation between bulk modulus and the ratio between packing density and mean atomic volume has also been achieved on the basis of Abd El-Moneim and Alfifi’s approaches.
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Chen, Muchao, i Yanxiang He. "Wire Rope Weak Defect Signal Processing Methods Based on Improved SVD and Phase Space Reconstruction". Information Technology and Control 50, nr 4 (16.12.2021): 752–68. http://dx.doi.org/10.5755/j01.itc.50.4.28105.
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Due to the complexity of the interference operation environment of wire rope, the detection signals are usually weak and coupled in time-frequency domain, which makes the defect difficult to recognize, while the signal characterizations in phase space are also needed to be studied. Combining the nonlinear dynamic feature identification theories, phase space characteristics and chaotic features of wire rope defect detection signals are mainly investigated in this paper. First, principles of phase space reconstruction method for wire rope detection signals are presented by the chaotic dynamic indexes calculation of embedded dimension and delay time. Second, the change trends of the correlation dimension, approximate entropy and Lyapunov index of different phase space reconstructed wire rope defect detection signals are studied through the nonlinear simulation and analysis. Finally, a phase space reconstruction algorithm based on improved SVD is proposed, and the new algorithm is also compared with traditional signal processing methods. These results obtained by 6 groups of experiments were also evaluated and compared by the parameters of signal-to-noise ratio (SNR) and phase space trajectory chart, which manifests that the improved algorithm not only can increase the weak detection signal SNR to about 2.3dB of wire rope effectively, but also demonstrate the feasibility of the proposed methods in application.
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Smekal, Michelle D., Maoliosa Donald, Heather Beanlands, Sharon Straus, Gwen Herrington, Blair Waldvogel, Dwight Sparkes, Maria Delgado, Aminu Bello i Brenda R. Hemmelgarn. "Development and Preliminary Psychometric Testing of an Adult Chronic Kidney Disease Self-Management (CKD-SM) Questionnaire". Canadian Journal of Kidney Health and Disease 8 (styczeń 2021): 205435812110639. http://dx.doi.org/10.1177/20543581211063981.
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Background: Self-management focused interventions to slow chronic kidney disease (CKD) progression are increasingly common. However, valid self-report instruments to evaluate the effectiveness of self-management interventions in CKD are limited. Objective: We sought to develop and conduct preliminary psychometric testing of a patient-informed questionnaire to assess aspects of CKD self-management for patients with CKD categories G2-G5 (not on kidney replacement therapy [KRT]). Design: Self-administered electronic questionnaires (multiphase). Setting: Online. Sample: Canadian adults with CKD categories G2-G5 (not on KRT) Methods: The CKD-SM questionnaire was developed and tested in 4 phases. First, we used a content coverage matrix to identify potential questionnaire items based on existing self-efficacy questionnaires, self-management theories, and patient-identified priorities. Second, the draft questionnaire was reviewed by a multidisciplinary expert panel using percent acceptance to finalize the questionnaire. Third, we tested an electronic version of the questionnaire with patients with CKD, evaluating preliminary psychometric properties including internal consistency, face validity, and content validity. Finally, we tested the questionnaire within a CKD self-management intervention study and collected data on internal consistency, test-retest reliability, and pre-post responsiveness. Results: We identified 22 potential questionnaire items for the first round of expert panel review. Thirteen items were retained in the first round. Eleven additional items were tested in the second review round and all were retained. Of the 24 items retained following expert review of the questionnaire, 21 had greater than 85% acceptance (content validity index [CVI], 0.75-1.00) and 3 items had 75% acceptance (CVI, 0.5). Thirty patients with CKD from across Canada participated in the pilot testing, and 29 patients participated in the CKD self-management intervention study. In the pilot test, several participants requested inclusion of a question that explicitly addressed mental health; consequently, an additional item relating to mental health was included prior to the intervention study (final questionnaire total was 25 items). Internal consistency (Cronbach α) was high for both the pilot (0.921) and intervention study (0.912). Preintervention test-retest reliability, measured with intraclass correlation coefficient, was acceptable (0.732, 95% confidence interval, 0.686-0.771, P < .001), and paired pre/postintervention comparison, measured with Wilcoxon sign-rank, demonstrated significant increases in self-management ( P < .05) despite stable preintervention test-retest responses. Participants were satisfied with the content, wording, and design. Limitations: The sample sizes were small for each component of the analysis, and the sampling was consecutive/convenience-based. Conclusions: We used self-management theories, patient-identified self-management needs, expert review, and conducted preliminary psychometric testing to finalize a CKD self-management questionnaire for patients with G2-G5 CKD (not on KRT). The finalized questionnaire assesses aspects of self-management for individuals with CKD and may be particularly helpful as a tool to evaluate self-management interventions among patients with CKD.
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Liu, Xin, Xiao-Peng Zhou, Wei-Qiang Wen, Qi-Feng Lu, Cheng-Long Yan, Guo-Qin Xu, Jun Xiao i in. "Spectral calibration for electron beam ion trap and precision measurement of M1 transition wavelength in Ar<sup>13+</sup>". Acta Physica Sinica 71, nr 3 (2022): 033201. http://dx.doi.org/10.7498/aps.71.20211663.
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The precise measurement of the transition wavelength of the fine structure of highly charged ions can not only test basic physical theories including the quantum electrodynamics effect and the electronic correlation effect but also provide key atomic data for astrophysics and fusion plasma physics. Furthermore, highly charged ions are considered as a potential candidate for optical clocks with extremely ultra-high precision. In this work, a new spectral calibration system is built in a high-temperature superconducting electron beam ion trap (SH-HtscEBIT) in the Institute of Modern Physics, Fudan University, and the uncertainty of its spectrum wavelength measurement is evaluated by combining internal and external calibrations. The minimum wavelength uncertainty caused by the new spectral calibration system in the visible light band reaches 0.002 nm. On this basis, the precise measurement of 2s<sup>2</sup>2p <sup>2</sup>P<sub>1/2</sub>－<sup>2</sup>P<sub>3/2</sub> M1 transition wavelength for boron-like Ar<sup>13+</sup> is performed at the SH-HtscEBIT by utilizing the new calibration system. The experimentally measured transition wavelength is (441.2567 ± 0.0026) nm. It is currently the experimental result with the highest measurement accuracy of spectroscopy of highly charged ions at the SH-HtscEBIT, which lays the foundation for the precise measurement of the hyperfine splitting and isotope shift of highly charged ions in the future experiments.
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Fauziah, Nailul. "The Concept of Family’s Harmony in Multiple Cultural Settings, What About the Family Harmony With Autism Children in Indonesia? A Literature Study". Family Journal 28, nr 4 (24.02.2020): 365–70. http://dx.doi.org/10.1177/1066480720904027.
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Purposes: This literature review aims to systematically examine antecedents or factors that influence the outcomes of and to describe the dynamics of family harmony as a state. Therefore, the research questions behind this review are as follows: What factors are known to influence or predict the harmony of families with autistic children? What outcomes are known to be associated with family harmony? and What about the models of family harmony? Method: This study uses Preferred Reporting Items for Systematic Reviews and Meta-Analysis for Protocols 2015 (PRISMA-P 2015) as a guideline. Search strategy in this study employs four electronic databases resources, namely Garuda Ristekdikti, ScienceDirect, ERIC, and psycINFO. Results: Among 15 articles which have been analyzed, there were 8 articles with quantitative study design and 1 article employing mixed-method study design. The rest of the six qualitative articles were correlation studies and four articles on family harmony models. Applications/Originality/Value: The conclusion from this research are the theories about family harmony (including determinants, influencing factors, aspects) are obtained through qualitative study with in depth interview and quantitative studyin families with different settings. Both studies, qualitative and quantitative study found yet about family harmony with autism children in Indonesia. Models of family harmony from qualitative study are obtained using in depth interview methods and from quantitative study are obtained by distributing questionaires to several families. These methods were approached by using the family role theory, interaction in family, and family relation theory. Research context and setting are dominant factors to determinate the models of family harmony.
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Gao, Mei, Baosheng Kang, Xiangchu Feng, Wei Zhang i Wenjuan Zhang. "Anisotropic Diffusion Based Multiplicative Speckle Noise Removal". Sensors 19, nr 14 (18.07.2019): 3164. http://dx.doi.org/10.3390/s19143164.
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Multiplicative speckle noise removal is a challenging task in image processing. Motivated by the performance of anisotropic diffusion in additive noise removal and the structure of the standard deviation of a compressed speckle noisy image, we address this problem with anisotropic diffusion theories. Firstly, an anisotropic diffusion model based on image statistics, including information on the gradient of the image, gray levels, and noise standard deviation of the image, is proposed. Although the proposed model can effectively remove multiplicative speckle noise, it does not consider the noise at the edge during the denoising process. Hence, we decompose the divergence term in order to make the diffusion at the edge occur along the boundaries rather than perpendicular to the boundaries, and improve the model to meet our requirements. Secondly, the iteration stopping criteria based on kurtosis and correlation in view of the lack of ground truth in real image experiments, is proposed. The optimal values of the parameters in the model are obtained by learning. To improve the denoising effect, post-processing is performed. Finally, the simulation results show that the proposed model can effectively remove the speckle noise and retain minute details of the images for the real ultrasound and RGB color images.
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Koller, Markus, Gregor Glanz, Alexander Bergmann i Hartmut Popp. "Determination of Lamb Wave Modes on Lithium-Ion Batteries Using Piezoelectric Transducers". Sensors 22, nr 13 (23.06.2022): 4748. http://dx.doi.org/10.3390/s22134748.
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This work presents a method to determine the type of Lamb mode (antisymmetric or symmetric) that propagates through a lithium-ion pouch cell. To determine the type of mode and the group velocity at a specific frequency, two- and three-transducer setups were created. For these setups, it is important that all transducers have the same polarization direction. Two transducers are affixed to the center of the cell at a distance of several centimeters from each other so that the group velocity can be determined. Using cross-correlation, the group velocity of the emerging mode can be calculated. The measurement setup and the processing method was first validated with experiments on acrylic glass and aluminum plates. The measurements were supported with FEM simulations and a numerically calculated model. The output voltages of the receiving piezo-elements obtained in the FEM simulation are in agreement with the underlying theories. The phase shift, which results from the output voltage of the piezo-elements mounted one above the other on different sides of the plate, shows the type of mode. The results of the experimental determination of the Lamb mode that propagates through a lithium-ion pouch cell were validated with a numerically calculated multi-layer model and therefore validate this novel experimental approach.
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Yu, Qiaolin, Xiaofei Liu, Sihui Li, Lei Hou, Chengdong Zhu i Ying Lin. "Semantic-Based Sports Music Information Fusion and Retrieval in Wireless Sensor Networks". Journal of Sensors 2021 (17.09.2021): 1–10. http://dx.doi.org/10.1155/2021/4853183.
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The wireless sensor network has developed rapidly in recent years. It is formed by the intersection of multiple disciplines. It integrates embedded technology, sensor technology, distributed technology, wireless communication technology, and modern networks. It is a brand new information acquisition platform. The characteristics of sensor networks determine that information fusion technology is a hot spot in the research of wireless sensor networks. Information fusion can achieve high performance and low cost in terms of energy and communication, which is of great significance to the research of sensor networks. This paper is aimed at studying the semantic-based sports music information fusion and retrieval research in wireless sensor networks. WSNs may face various attacks including eavesdropping attacks, replay attacks, Sybil attacks, and DOS attacks. Therefore, they are designing sensor network solutions. It is necessary to consider the network security issues. This article summarizes and analyzes the existing WSN security data fusion solutions for this issue and compares them by classification. This paper proposes methods and theories such as the spatial correlation detection algorithm, CBA algorithm, FTD algorithm, and DFWD algorithm, which enriches the research of information fusion and retrieval in wireless sensor networks, which is of exploratory significance, and it also establishes this problem. The model was studied, and reliable data was obtained. The experimental results of this paper show that when using these methods to diagnose faults in WSN, the correct rate of model diagnosis is higher than 77%.
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Ling, Michael F. "Ab Initio Theory of Magnetic Correlations in Itinerant Magnets". Australian Journal of Physics 50, nr 6 (1997): 1083. http://dx.doi.org/10.1071/p96124.
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One of the challenging problems in modern magnetism is the description of the paramagnetic state because at finite temperatures the effect of spin fluctuation plays a fundamental role in altering the electronic structure. In magnetic metals, the magnetic properties are linked to the underlying spin-polarised electronic structure in a highly complex manner. In recent years, first-principles electronic structure theories based on the spin density functional (SDF) theory have been able to provide a quantitative account of many ground-state magnetic properties. In this article, the effect of spin fluctuation on the spin-polarised electronic structure and thus the magnetic properties will be discussed and its incorporation into ab initio calculations explained. If the magnetic and compositional ordering energies of magnetic metallic alloys are close, the compositional and magnetic correlations can profoundly influence each other. A theoretical formalism for treating these correlations within the framework of a first-principles electronic structure theory will be elaborated and the application to a number of magnetic alloys discussed and compared with experiments.
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Mercius, Mercius, i Lusia Savitri Setyo Utami. "Pengaruh Konten Instagram @ridistaonline terhadap Minat Beli Konsumen". Kiwari 2, nr 1 (1.03.2023): 83–90. http://dx.doi.org/10.24912/ki.v2i1.23058.
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CV. Ridista is a company that markets computer accessories with high quality and international standards. Besides CV. Ridista also markets other products related to electronic goods. CV. Ridista who manages the @ridistaonline Instagram account to sell products by advertising through Instagram. The researcher aims to get the results of how much influence @ridistaonline content has on consumer buying interest. The researcher applies a quantitative research approach and uses a survey/questionnaire method. The theories and concepts used in this research consist of Marketing Communication, SOR Theory, social media and Content Characteristics. and consumer buying interest. The results show that there is an influence of Instagram content characteristics on consumer buying interest and there is a correlation between the Instagram content characteristics variable and the consumer buying interest variable of 81.9%. So it can be said that the influence of Instagram content on consumer buying interest @ridistaonline is positive.
CV. Ridista adalah bisnis usaha yang berjalan dalam fokus pemasaran aksesoris komputer dengan kualitas tinggi dan berstandar internasional. Selain itu CV. Ridista juga memasarkan produk-produk lain yang berhubungan dengan barang elektronik. CV.Ridista yang mengelola akun Instagram @ridistaonline untuk memperjual produk-produk dengan melakukan iklan melalui Instagram. Peneliti bertujuan untuk mendapatkan hasil seberapa besar pengaruh konten @ridistaonline terhadap minat pembelian konsumen. Peneliti menerapkan pendekatan penelitian kuantitatif dan menggunakan metode survei/angket. Teori dan konsep yang digunakan dalam penelitian ini terdiri dari komunikasi pemasaran, teori SOR, media sosial, serta karakteristik konten dan minat beli konsumen. Hasil menunjukkan bahwa adanya pengaruh karakteristik konten Instagram kepada minat pembelian konsumen serta adanya korelasi antara variabel karakteristik konten Instagram terhadap variabel minat beli konsumen sebesar 81,9%. Maka dapat dikatakan bahwa pengaruh konten Instagram terhadap minat pembelian konsumen @ridistaonline adalah positif.